methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-decahydronaphthalene-1-carboxylate

• ChemBase编号: 304927
• 分子式: C21H30O4
• 平均质量: 346.4605
• 单一同位素质量: 346.21440944
• SMILES: C1C[C@@]([C@H]2[C@](C1)([C@H](C(=C)CC2)CCC1=CCOC1=O)C)(C(=O)OC)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2CCC1=CCOC1=O)C
• InChI: InChI=1S/C21H30O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h10,16-17H,1,5-9,11-13H2,2-4H3/t16-,17+,20+,21-/m0/s1
• InChIKey: WTKBZJAWPZXKJU-NLEAXPPASA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-decahydronaphthalene-1-carboxylate
• IUPAC传统名: methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-5H-furan-3-yl)ethyl]-hexahydro-2H-naphthalene-1-carboxylate
• 别名: Pinusolide

登记号

• CAS号: 31685-80-0

理论计算性质

• Acid pKa: 14.994482
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5863943
• LogD (pH = 7.4): 4.5863943
• Log P: 4.5863943
• 摩尔折射率: 96.7651 cm^3
• 极化性: 38.268257 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder

产品相关信息

• 纯度: 97.5